Re: Compile NAMD on Bluegene

From: Gengbin Zheng (
Date: Thu Jun 15 2006 - 01:11:34 CDT

I think most Blue Gene machines already have NAMD installed, you may
want to find out.

To compile your own version, please check out the following web site for
how to compile fftw for NAMD


Mgr. Lubos Vrbka wrote:
> hi,
>> This time, after compiled for a while, the new problem
>> came out as:
>> "src/ComputePme.C", line 8.10: 1540-0836 (S) The
>> #include file <sfftw.h> is not found.
>> "src/ComputePme.C", line 9.10: 1540-0836 (S) The
>> #include file <srfftw.h> is not found.
>> I checked the fftw directory and find out there are
>> only fftw.h and rfftw.h in the include directory.
>> As the fftw libary are downloaded from the website as
>> suggested (I downloaded the file
>> fftw-bluegene.tar.gz), I now have no idea how to fix
>> this problem.
>> Please give some hints. Thanks.
> i don't have any experience with namd compilation, but this error
> means that you are trying to use single precision version of the fftw
> binary that is apparently missing on your computer. maybe there is
> some switch you can use to specify that you want to use double
> precision fftw instead of single precision (in configure scripts the
> switch is usually --enable-float/--disable float). i don't know what
> is the situation for namd, though...
> regards,
> lubos

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